11B. COQFOE

DOI: 10.14469/hpc/3198 Metadata

Created: 2017-10-21 13:41

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 909KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 25MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/312 Amide

Subject Keywords

KeywordValue
inchi InChI=1S/C15H10BO3/c17-13-15(11-14(15)9-5-2-6-10-14)19-16(18-13)12-7-3-1-4-8-12/h1-10H/t15-/m0/s1
inchi InChI=1S/C15H10BO3/c1-15(12-8-4-2-5-9-12)14(17)18-16(19-15)13-10-6-3-7-11-13/h2-11H/t15-/m1/s1
inchi InChI=1S/C15H10BO3/c17-13-15(11-14(15)9-5-2-6-10-14)19-16(18-13)12-7-3-1-4-8-12/h1-10H/t15-/m0/s1
inchikey HXFSQMYKYZKJDC-HNNXBMFYSA-N
inchikey QZWLUENMTQZTKO-OAHLLOKOSA-N
inchikey HXFSQMYKYZKJDC-HNNXBMFYSA-N

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